REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hzv_1_E DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEATQQHGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 2 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 2 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 3 R N 0.850 121.349 120.500 -0.002 0.000 2.575 3 R HA 0.787 5.151 4.340 0.040 0.000 0.293 3 R C -0.908 175.390 176.300 -0.003 0.000 0.983 3 R CA -0.526 55.573 56.100 -0.003 0.000 0.887 3 R CB 1.526 31.824 30.300 -0.002 0.000 1.184 3 R HN 0.480 nan 8.270 nan 0.000 0.445 4 V N -0.201 119.711 119.914 -0.005 0.000 3.007 4 V HA 0.722 4.866 4.120 0.040 0.000 0.311 4 V C -0.914 175.176 176.094 -0.006 0.000 1.120 4 V CA -0.548 61.749 62.300 -0.005 0.000 0.980 4 V CB 2.296 34.115 31.823 -0.005 0.000 1.033 4 V HN 0.718 nan 8.190 nan 0.000 0.429 5 T N 5.089 119.639 114.554 -0.006 0.000 2.829 5 T HA 0.783 5.157 4.350 0.040 0.000 0.280 5 T C -0.210 174.485 174.700 -0.007 0.000 0.999 5 T CA -0.165 61.930 62.100 -0.007 0.000 0.983 5 T CB 1.199 70.064 68.868 -0.006 0.000 0.968 5 T HN 1.092 nan 8.240 nan 0.000 0.446 6 I N -0.187 120.378 120.570 -0.009 0.000 3.108 6 I HA 0.897 5.091 4.170 0.040 0.000 0.312 6 I C -0.671 175.440 176.117 -0.009 0.000 1.095 6 I CA -1.118 60.177 61.300 -0.009 0.000 1.000 6 I CB 2.690 40.684 38.000 -0.011 0.000 1.229 6 I HN 0.622 nan 8.210 nan 0.000 0.454 7 T N 2.192 116.740 114.554 -0.009 0.000 2.841 7 T HA 0.750 5.124 4.350 0.040 0.000 0.285 7 T C -0.801 173.893 174.700 -0.009 0.000 0.991 7 T CA -0.637 61.458 62.100 -0.008 0.000 0.966 7 T CB 1.396 70.260 68.868 -0.006 0.000 0.962 7 T HN 0.711 nan 8.240 nan 0.000 0.438 8 L N -0.107 121.110 121.223 -0.010 0.000 2.388 8 L HA 0.680 5.044 4.340 0.040 0.000 0.264 8 L C -0.297 176.568 176.870 -0.009 0.000 0.998 8 L CA -1.174 53.660 54.840 -0.010 0.000 0.817 8 L CB 1.141 43.192 42.059 -0.013 0.000 1.338 8 L HN 0.714 nan 8.230 nan 0.000 0.414 9 D N 0.102 120.498 120.400 -0.008 0.000 2.493 9 D HA -0.075 4.589 4.640 0.040 0.000 0.240 9 D C 0.070 176.366 176.300 -0.007 0.000 1.142 9 D CA -0.017 53.979 54.000 -0.007 0.000 0.872 9 D CB 1.045 41.841 40.800 -0.006 0.000 1.173 9 D HN 0.701 nan 8.370 nan 0.000 0.467 10 D N 1.759 122.155 120.400 -0.006 0.000 2.218 10 D HA -0.253 4.411 4.640 0.040 0.000 0.194 10 D C 1.225 177.521 176.300 -0.007 0.000 1.007 10 D CA 1.496 55.492 54.000 -0.006 0.000 0.879 10 D CB 0.056 40.853 40.800 -0.005 0.000 0.918 10 D HN 0.554 nan 8.370 nan 0.000 0.449 11 D N 1.149 121.546 120.400 -0.006 0.000 2.088 11 D HA -0.128 4.536 4.640 0.040 0.000 0.191 11 D C 2.334 178.629 176.300 -0.007 0.000 0.992 11 D CA 0.499 54.496 54.000 -0.006 0.000 0.831 11 D CB -0.539 40.258 40.800 -0.005 0.000 0.973 11 D HN 0.170 nan 8.370 nan 0.000 0.447 12 L N 0.357 121.575 121.223 -0.009 0.000 1.990 12 L HA -0.201 4.163 4.340 0.040 0.000 0.213 12 L C 2.794 179.655 176.870 -0.015 0.000 1.072 12 L CA 1.425 56.258 54.840 -0.011 0.000 0.755 12 L CB -0.488 41.564 42.059 -0.012 0.000 0.889 12 L HN 0.203 nan 8.230 nan 0.000 0.432 13 L N 0.272 121.486 121.223 -0.015 0.000 2.051 13 L HA -0.293 4.071 4.340 0.040 0.000 0.214 13 L C 2.771 179.631 176.870 -0.017 0.000 1.076 13 L CA 2.385 57.214 54.840 -0.018 0.000 0.758 13 L CB -0.642 41.408 42.059 -0.016 0.000 0.890 13 L HN 0.476 nan 8.230 nan 0.000 0.433 14 E N -0.930 119.263 120.200 -0.012 0.000 2.110 14 E HA -0.236 4.138 4.350 0.040 0.000 0.193 14 E C 1.954 178.548 176.600 -0.010 0.000 0.988 14 E CA 2.021 58.415 56.400 -0.009 0.000 0.804 14 E CB -1.595 28.101 29.700 -0.006 0.000 0.745 14 E HN 0.708 nan 8.360 nan 0.000 0.458 15 T N 0.410 114.957 114.554 -0.011 0.000 2.821 15 T HA -0.048 4.326 4.350 0.040 0.000 0.267 15 T C 2.025 176.715 174.700 -0.017 0.000 1.046 15 T CA 1.234 63.327 62.100 -0.010 0.000 1.139 15 T CB -0.238 68.624 68.868 -0.010 0.000 0.871 15 T HN 0.311 nan 8.240 nan 0.000 0.454 16 L N 1.525 122.732 121.223 -0.026 0.000 2.044 16 L HA 0.028 4.392 4.340 0.040 0.000 0.205 16 L C 1.723 178.566 176.870 -0.044 0.000 1.075 16 L CA 1.869 56.683 54.840 -0.043 0.000 0.747 16 L CB -0.659 41.369 42.059 -0.051 0.000 0.903 16 L HN -0.005 nan 8.230 nan 0.000 0.435 17 D N -0.855 119.526 120.400 -0.031 0.000 2.218 17 D HA -0.161 4.503 4.640 0.040 0.000 0.204 17 D C 2.447 178.742 176.300 -0.009 0.000 0.976 17 D CA 1.270 55.256 54.000 -0.022 0.000 0.853 17 D CB -0.057 40.734 40.800 -0.015 0.000 0.939 17 D HN 0.583 nan 8.370 nan 0.000 0.481 18 S N 0.093 115.790 115.700 -0.006 0.000 2.353 18 S HA -0.194 4.300 4.470 0.040 0.000 0.222 18 S C 1.994 176.603 174.600 0.014 0.000 1.035 18 S CA 0.703 58.906 58.200 0.005 0.000 1.025 18 S CB -0.722 62.480 63.200 0.004 0.000 0.902 18 S HN 0.224 nan 8.310 nan 0.000 0.440 19 L N 2.082 123.309 121.223 0.007 0.000 1.990 19 L HA -0.085 4.279 4.340 0.040 0.000 0.213 19 L C 2.784 179.686 176.870 0.054 0.000 1.072 19 L CA 2.280 57.135 54.840 0.025 0.000 0.755 19 L CB -1.374 40.678 42.059 -0.011 0.000 0.889 19 L HN 0.522 nan 8.230 nan 0.000 0.432 20 S N -1.211 114.490 115.700 0.001 0.000 2.380 20 S HA -0.354 4.140 4.470 0.040 0.000 0.229 20 S C 1.927 176.592 174.600 0.108 0.000 1.050 20 S CA 2.224 60.443 58.200 0.032 0.000 1.100 20 S CB -0.275 62.916 63.200 -0.015 0.000 0.984 20 S HN 0.679 nan 8.310 nan 0.000 0.434 21 Q N 0.455 120.291 119.800 0.061 0.000 2.062 21 Q HA 0.159 4.523 4.340 0.040 0.000 0.196 21 Q C 2.376 178.409 176.000 0.056 0.000 0.967 21 Q CA 1.310 57.146 55.803 0.055 0.000 0.832 21 Q CB -0.424 28.333 28.738 0.031 0.000 0.899 21 Q HN 0.592 nan 8.270 nan 0.000 0.442 22 R N 0.813 121.343 120.500 0.049 0.000 2.112 22 R HA -0.109 4.255 4.340 0.040 0.000 0.242 22 R C 0.328 176.658 176.300 0.050 0.000 1.137 22 R CA 1.429 57.553 56.100 0.041 0.000 0.944 22 R CB 0.122 30.443 30.300 0.035 0.000 0.857 22 R HN 0.043 nan 8.270 nan 0.000 0.435 23 R N -0.312 120.241 120.500 0.087 0.000 3.057 23 R HA 0.208 4.572 4.340 0.040 0.000 0.291 23 R C 0.093 176.435 176.300 0.069 0.000 1.394 23 R CA 0.220 56.367 56.100 0.079 0.000 1.630 23 R CB 1.375 31.734 30.300 0.098 0.000 1.268 23 R HN 0.596 nan 8.270 nan 0.000 0.621 24 G N 1.277 110.089 108.800 0.021 0.000 4.269 24 G HA2 -0.374 3.610 3.960 0.040 0.000 0.290 24 G HA3 -0.374 3.610 3.960 0.040 0.000 0.290 24 G C -0.429 174.493 174.900 0.037 0.000 1.570 24 G CA -0.097 44.970 45.100 -0.054 0.000 1.072 24 G HN 0.497 nan 8.290 nan 0.000 0.681 25 Y N 2.954 123.250 120.300 -0.007 0.000 2.839 25 Y HA 0.198 4.772 4.550 0.040 0.000 0.381 25 Y C 1.270 177.167 175.900 -0.006 0.000 1.362 25 Y CA -0.034 58.062 58.100 -0.007 0.000 1.750 25 Y CB -0.649 37.808 38.460 -0.006 0.000 1.227 25 Y HN 0.283 nan 8.280 nan 0.000 0.504 26 N N 3.286 122.069 118.700 0.137 0.000 2.484 26 N HA -0.062 4.702 4.740 0.040 0.000 0.245 26 N C -0.427 175.125 175.510 0.070 0.000 1.184 26 N CA 0.103 53.203 53.050 0.083 0.000 0.884 26 N CB -0.166 38.349 38.487 0.048 0.000 1.182 26 N HN 0.568 nan 8.380 nan 0.000 0.493 27 N N 0.776 119.535 118.700 0.098 0.000 2.504 27 N HA 0.134 4.898 4.740 0.040 0.000 0.280 27 N C 0.771 176.287 175.510 0.009 0.000 1.052 27 N CA -0.359 52.726 53.050 0.059 0.000 0.887 27 N CB 1.587 40.123 38.487 0.081 0.000 1.323 27 N HN 0.019 nan 8.380 nan 0.000 0.509 28 R N 2.246 122.733 120.500 -0.022 0.000 2.070 28 R HA -0.086 4.278 4.340 0.040 0.000 0.233 28 R C 1.214 177.464 176.300 -0.084 0.000 1.137 28 R CA 1.931 57.991 56.100 -0.066 0.000 0.945 28 R CB -0.121 30.152 30.300 -0.044 0.000 0.845 28 R HN 0.540 nan 8.270 nan 0.000 0.430 29 S N 0.820 116.494 115.700 -0.043 0.000 2.380 29 S HA -0.215 4.279 4.470 0.040 0.000 0.229 29 S C 1.724 176.297 174.600 -0.045 0.000 1.050 29 S CA 1.655 59.833 58.200 -0.036 0.000 1.100 29 S CB -0.363 62.830 63.200 -0.011 0.000 0.984 29 S HN 0.407 nan 8.310 nan 0.000 0.434 30 E N 0.979 121.170 120.200 -0.015 0.000 2.023 30 E HA -0.151 4.223 4.350 0.040 0.000 0.196 30 E C 2.453 178.969 176.600 -0.139 0.000 1.003 30 E CA 1.131 57.546 56.400 0.025 0.000 0.809 30 E CB -0.648 29.165 29.700 0.188 0.000 0.755 30 E HN 0.397 nan 8.360 nan 0.000 0.449 31 A N 1.802 124.338 122.820 -0.474 0.000 1.893 31 A HA -0.299 4.045 4.320 0.040 0.000 0.222 31 A C 2.363 179.699 177.584 -0.414 0.000 1.309 31 A CA 2.464 53.930 52.037 -0.952 0.000 0.681 31 A CB -1.271 17.302 19.000 -0.710 0.000 0.842 31 A HN 0.312 nan 8.150 nan 0.000 0.468 32 I N -1.047 119.383 120.570 -0.234 0.000 2.091 32 I HA -0.364 3.830 4.170 0.040 0.000 0.239 32 I C 2.846 178.914 176.117 -0.080 0.000 1.061 32 I CA 2.063 63.287 61.300 -0.126 0.000 1.317 32 I CB -0.512 37.437 38.000 -0.085 0.000 1.031 32 I HN 0.385 nan 8.210 nan 0.000 0.401 33 R N 0.505 120.971 120.500 -0.058 0.000 2.115 33 R HA -0.254 4.110 4.340 0.040 0.000 0.239 33 R C 1.980 178.279 176.300 -0.001 0.000 1.133 33 R CA 2.273 58.362 56.100 -0.018 0.000 0.935 33 R CB -0.883 29.418 30.300 0.002 0.000 0.853 33 R HN 0.385 nan 8.270 nan 0.000 0.433 34 D N 0.466 120.875 120.400 0.016 0.000 2.133 34 D HA -0.130 4.534 4.640 0.040 0.000 0.195 34 D C 1.887 178.206 176.300 0.032 0.000 0.997 34 D CA 1.115 55.154 54.000 0.065 0.000 0.840 34 D CB -0.166 40.750 40.800 0.193 0.000 0.947 34 D HN 0.256 nan 8.370 nan 0.000 0.452 35 I N -0.272 120.292 120.570 -0.011 0.000 2.439 35 I HA -0.184 4.010 4.170 0.040 0.000 0.251 35 I C 1.944 178.058 176.117 -0.005 0.000 1.139 35 I CA 0.211 61.505 61.300 -0.011 0.000 1.438 35 I CB 0.022 37.998 38.000 -0.039 0.000 1.085 35 I HN 0.040 nan 8.210 nan 0.000 0.427 36 L N 0.801 122.019 121.223 -0.009 0.000 2.072 36 L HA -0.078 4.286 4.340 0.040 0.000 0.205 36 L C 2.571 179.444 176.870 0.005 0.000 1.079 36 L CA 1.718 56.556 54.840 -0.005 0.000 0.752 36 L CB -0.730 41.324 42.059 -0.009 0.000 0.906 36 L HN 0.109 nan 8.230 nan 0.000 0.436 37 R N -1.546 118.961 120.500 0.011 0.000 2.148 37 R HA -0.041 4.322 4.340 0.040 0.000 0.223 37 R C 2.215 178.527 176.300 0.019 0.000 1.088 37 R CA 1.125 57.234 56.100 0.016 0.000 0.985 37 R CB -0.275 30.037 30.300 0.020 0.000 0.880 37 R HN 0.316 nan 8.270 nan 0.000 0.451 38 S N 1.248 116.961 115.700 0.022 0.000 2.356 38 S HA -0.154 4.340 4.470 0.040 0.000 0.223 38 S C 2.156 176.768 174.600 0.021 0.000 1.032 38 S CA 1.282 59.497 58.200 0.026 0.000 1.005 38 S CB -0.249 62.969 63.200 0.029 0.000 0.867 38 S HN 0.464 nan 8.310 nan 0.000 0.449 39 A N 2.125 124.954 122.820 0.015 0.000 1.841 39 A HA -0.070 4.274 4.320 0.040 0.000 0.216 39 A C 2.082 179.674 177.584 0.012 0.000 1.199 39 A CA 1.503 53.547 52.037 0.012 0.000 0.621 39 A CB -1.104 17.900 19.000 0.007 0.000 0.835 39 A HN 0.458 nan 8.150 nan 0.000 0.445 40 L N -0.934 120.295 121.223 0.011 0.000 2.349 40 L HA -0.202 4.162 4.340 0.040 0.000 0.220 40 L C 2.773 179.651 176.870 0.015 0.000 1.130 40 L CA 0.822 55.669 54.840 0.011 0.000 0.791 40 L CB -0.610 41.455 42.059 0.010 0.000 0.918 40 L HN 0.513 nan 8.230 nan 0.000 0.444 41 A N -0.498 122.333 122.820 0.018 0.000 1.911 41 A HA -0.141 4.203 4.320 0.040 0.000 0.212 41 A C 2.311 179.908 177.584 0.021 0.000 1.189 41 A CA 0.737 52.787 52.037 0.021 0.000 0.639 41 A CB -0.333 18.682 19.000 0.025 0.000 0.839 41 A HN 0.407 nan 8.150 nan 0.000 0.449 42 Q N 0.181 119.993 119.800 0.021 0.000 2.061 42 Q HA -0.172 4.192 4.340 0.040 0.000 0.204 42 Q C 0.460 176.469 176.000 0.016 0.000 0.984 42 Q CA 1.373 57.188 55.803 0.020 0.000 0.846 42 Q CB -0.188 28.562 28.738 0.020 0.000 0.902 42 Q HN 0.542 nan 8.270 nan 0.000 0.421 43 E N -0.527 119.682 120.200 0.014 0.000 1.852 43 E HA 0.233 4.607 4.350 0.040 0.000 0.276 43 E C -0.612 175.995 176.600 0.013 0.000 1.163 43 E CA 0.438 56.845 56.400 0.012 0.000 1.117 43 E CB 0.435 30.141 29.700 0.010 0.000 1.124 43 E HN 0.457 nan 8.360 nan 0.000 0.458 44 A N 2.146 124.974 122.820 0.014 0.000 2.076 44 A HA -0.069 4.275 4.320 0.040 0.000 0.163 44 A C 1.682 179.275 177.584 0.015 0.000 2.134 44 A CA 0.208 52.254 52.037 0.015 0.000 1.550 44 A CB -0.195 18.815 19.000 0.017 0.000 1.518 44 A HN 0.390 nan 8.150 nan 0.000 0.301 45 T N 0.185 114.749 114.554 0.016 0.000 2.639 45 T HA -0.085 4.289 4.350 0.040 0.000 0.261 45 T C 1.299 176.006 174.700 0.012 0.000 1.053 45 T CA 1.586 63.694 62.100 0.014 0.000 1.158 45 T CB -0.274 68.602 68.868 0.013 0.000 0.863 45 T HN 0.501 nan 8.240 nan 0.000 0.413 46 Q N 2.146 121.953 119.800 0.011 0.000 3.159 46 Q HA 0.075 4.439 4.340 0.040 0.000 0.280 46 Q C -0.821 175.185 176.000 0.010 0.000 1.403 46 Q CA 0.040 55.849 55.803 0.010 0.000 0.957 46 Q CB -0.111 28.632 28.738 0.008 0.000 1.729 46 Q HN 0.314 nan 8.270 nan 0.000 0.551 47 Q N -0.814 118.992 119.800 0.011 0.000 2.575 47 Q HA 0.112 4.476 4.340 0.040 0.000 0.290 47 Q C -0.626 175.380 176.000 0.011 0.000 0.963 47 Q CA -0.112 55.697 55.803 0.010 0.000 0.783 47 Q CB 0.593 29.337 28.738 0.010 0.000 1.467 47 Q HN 0.688 nan 8.270 nan 0.000 0.402 48 H N 0.078 119.154 119.070 0.010 0.000 5.340 48 H HA 0.104 4.684 4.556 0.040 0.000 0.138 48 H C 1.212 176.546 175.328 0.010 0.000 0.452 48 H CA 1.202 57.256 56.048 0.010 0.000 1.278 48 H CB -1.676 28.091 29.762 0.008 0.000 1.425 48 H HN 0.902 nan 8.280 nan 0.000 0.998 49 G N 2.756 111.564 108.800 0.012 0.000 2.142 49 G HA2 -0.098 3.886 3.960 0.040 0.000 0.255 49 G HA3 -0.098 3.886 3.960 0.040 0.000 0.255 49 G C 0.510 175.414 174.900 0.007 0.000 0.803 49 G CA 0.687 45.794 45.100 0.011 0.000 1.195 49 G HN 1.179 nan 8.290 nan 0.000 0.366 50 T N 0.568 115.126 114.554 0.008 0.000 2.904 50 T HA 0.688 5.061 4.350 0.040 0.000 0.290 50 T C 0.727 175.429 174.700 0.002 0.000 1.018 50 T CA 0.436 62.541 62.100 0.007 0.000 1.075 50 T CB 1.388 70.264 68.868 0.013 0.000 0.986 50 T HN 1.133 nan 8.240 nan 0.000 0.523 51 Q N -0.090 119.710 119.800 0.000 0.000 2.256 51 Q HA 0.747 5.111 4.340 0.040 0.000 0.232 51 Q C 0.427 176.432 176.000 0.008 0.000 0.965 51 Q CA -0.342 55.452 55.803 -0.014 0.000 0.908 51 Q CB 1.037 29.761 28.738 -0.023 0.000 1.209 51 Q HN 1.377 nan 8.270 nan 0.000 0.489 52 G N -1.249 107.544 108.800 -0.013 0.000 2.343 52 G HA2 0.441 4.425 3.960 0.040 0.000 0.289 52 G HA3 0.441 4.425 3.960 0.040 0.000 0.289 52 G C -1.408 173.508 174.900 0.027 0.000 1.295 52 G CA -0.588 44.563 45.100 0.086 0.000 0.869 52 G HN 0.768 nan 8.290 nan 0.000 0.522 53 F N 0.407 120.338 119.950 -0.033 0.000 2.497 53 F HA 0.837 5.387 4.527 0.039 0.000 0.331 53 F C 0.776 176.548 175.800 -0.047 0.000 1.060 53 F CA 0.051 58.024 58.000 -0.045 0.000 0.989 53 F CB 2.449 41.426 39.000 -0.038 0.000 1.245 53 F HN 0.866 nan 8.300 nan 0.000 0.486 54 A N 0.420 123.324 122.820 0.141 0.000 2.594 54 A HA 0.728 5.072 4.320 0.040 0.000 0.295 54 A C -1.948 175.658 177.584 0.037 0.000 1.071 54 A CA -0.641 51.428 52.037 0.053 0.000 0.685 54 A CB 1.551 20.539 19.000 -0.020 0.000 1.285 54 A HN 0.448 nan 8.150 nan 0.000 0.405 55 V N 2.241 122.179 119.914 0.040 0.000 2.284 55 V HA 0.338 4.482 4.120 0.040 0.000 0.274 55 V C -0.588 175.538 176.094 0.053 0.000 1.023 55 V CA -0.221 62.101 62.300 0.037 0.000 0.808 55 V CB 0.760 32.610 31.823 0.045 0.000 1.035 55 V HN 0.744 nan 8.190 nan 0.000 0.445 56 L N 6.116 127.359 121.223 0.033 0.000 2.295 56 L HA 0.568 4.932 4.340 0.040 0.000 0.288 56 L C 0.593 177.485 176.870 0.035 0.000 1.079 56 L CA 0.669 55.565 54.840 0.093 0.000 0.830 56 L CB 0.796 42.949 42.059 0.157 0.000 1.200 56 L HN 0.731 nan 8.230 nan 0.000 0.438 57 S N 4.138 119.875 115.700 0.062 0.000 2.593 57 S HA 0.921 5.415 4.470 0.040 0.000 0.297 57 S C -0.826 173.783 174.600 0.014 0.000 1.112 57 S CA -0.500 57.633 58.200 -0.112 0.000 1.043 57 S CB 1.792 64.971 63.200 -0.036 0.000 1.054 57 S HN 0.669 nan 8.310 nan 0.000 0.516 58 Y N -2.367 118.008 120.300 0.126 0.000 2.814 58 Y HA 0.714 5.286 4.550 0.038 0.000 0.348 58 Y C -1.853 174.149 175.900 0.171 0.000 1.245 58 Y CA -1.559 56.635 58.100 0.157 0.000 1.086 58 Y CB 0.075 38.626 38.460 0.151 0.000 1.373 58 Y HN 0.554 nan 8.280 nan 0.000 0.451 59 V N 1.618 121.846 119.914 0.524 0.000 3.001 59 V HA 0.846 4.990 4.120 0.040 0.000 0.314 59 V C -1.207 175.178 176.094 0.486 0.000 1.099 59 V CA -0.751 61.785 62.300 0.393 0.000 0.989 59 V CB 1.854 33.826 31.823 0.249 0.000 1.040 59 V HN 1.166 nan 8.190 nan 0.000 0.434 60 Y N -0.844 119.567 120.300 0.185 0.000 2.779 60 Y HA 0.773 5.348 4.550 0.040 0.000 0.340 60 Y C -0.663 175.323 175.900 0.144 0.000 1.252 60 Y CA -0.736 57.448 58.100 0.139 0.000 1.072 60 Y CB 0.837 39.368 38.460 0.117 0.000 1.343 60 Y HN 0.665 nan 8.280 nan 0.000 0.450 61 E N -0.469 119.831 120.200 0.166 0.000 2.151 61 E HA 0.393 4.767 4.350 0.040 0.000 0.275 61 E C -0.230 176.449 176.600 0.132 0.000 0.936 61 E CA -0.328 56.104 56.400 0.052 0.000 0.777 61 E CB 0.229 29.951 29.700 0.035 0.000 1.108 61 E HN 1.015 nan 8.360 nan 0.000 0.401 62 H N 0.211 119.301 119.070 0.034 0.000 2.529 62 H HA 0.180 4.749 4.556 0.022 0.000 0.277 62 H C 1.816 177.214 175.328 0.116 0.000 0.999 62 H CA 1.648 57.785 56.048 0.150 0.000 1.256 62 H CB 0.275 30.094 29.762 0.096 0.000 1.402 62 H HN 0.586 nan 8.280 nan 0.000 0.566 63 E N 2.016 121.780 120.200 -0.727 0.000 2.097 63 E HA -0.119 4.255 4.350 0.040 0.000 0.196 63 E C 1.627 178.136 176.600 -0.151 0.000 1.000 63 E CA 1.611 57.721 56.400 -0.483 0.000 0.804 63 E CB -1.008 28.487 29.700 -0.341 0.000 0.740 63 E HN 0.909 nan 8.360 nan 0.000 0.454 64 K N 0.865 121.228 120.400 -0.061 0.000 2.307 64 K HA 0.532 4.875 4.320 0.040 0.000 0.285 64 K C 1.574 178.193 176.600 0.032 0.000 1.073 64 K CA 0.698 56.986 56.287 0.001 0.000 0.996 64 K CB -1.107 31.411 32.500 0.030 0.000 0.994 64 K HN 0.751 nan 8.250 nan 0.000 0.452 65 R N 0.957 121.471 120.500 0.022 0.000 2.332 65 R HA -0.098 4.266 4.340 0.040 0.000 0.239 65 R C 1.811 178.136 176.300 0.043 0.000 1.160 65 R CA 2.415 58.538 56.100 0.039 0.000 1.020 65 R CB -1.319 28.997 30.300 0.026 0.000 0.859 65 R HN 1.059 nan 8.270 nan 0.000 0.478 66 D N -2.092 118.328 120.400 0.035 0.000 2.462 66 D HA 0.585 5.249 4.640 0.040 0.000 0.221 66 D C 1.437 177.752 176.300 0.024 0.000 1.173 66 D CA 0.646 54.661 54.000 0.024 0.000 0.831 66 D CB 0.146 40.953 40.800 0.011 0.000 1.001 66 D HN 0.626 nan 8.370 nan 0.000 0.499 67 L N -1.603 119.654 121.223 0.057 0.000 2.694 67 L HA 0.801 5.165 4.340 0.040 0.000 0.228 67 L C 2.824 179.759 176.870 0.108 0.000 1.048 67 L CA 1.262 56.139 54.840 0.062 0.000 0.887 67 L CB -0.834 41.305 42.059 0.134 0.000 1.265 67 L HN 0.494 nan 8.230 nan 0.000 0.492 68 A N -0.786 122.164 122.820 0.217 0.000 1.827 68 A HA -0.156 4.188 4.320 0.040 0.000 0.215 68 A C 2.392 180.089 177.584 0.187 0.000 1.212 68 A CA 2.064 54.293 52.037 0.320 0.000 0.624 68 A CB -1.153 18.021 19.000 0.289 0.000 0.853 68 A HN 0.971 nan 8.150 nan 0.000 0.450 69 S N -0.819 114.960 115.700 0.131 0.000 2.851 69 S HA 0.223 4.717 4.470 0.040 0.000 0.227 69 S C 1.675 176.307 174.600 0.053 0.000 0.958 69 S CA 0.993 59.250 58.200 0.095 0.000 0.990 69 S CB -0.736 62.514 63.200 0.083 0.000 0.790 69 S HN 0.730 nan 8.310 nan 0.000 0.509 70 R N 0.740 121.252 120.500 0.020 0.000 2.123 70 R HA 0.404 4.768 4.340 0.040 0.000 0.209 70 R C 1.888 178.150 176.300 -0.063 0.000 1.078 70 R CA 0.986 57.073 56.100 -0.022 0.000 1.028 70 R CB -1.134 29.142 30.300 -0.040 0.000 0.939 70 R HN 0.625 nan 8.270 nan 0.000 0.463 71 I N 0.434 120.933 120.570 -0.119 0.000 2.179 71 I HA -0.221 3.973 4.170 0.040 0.000 0.242 71 I C 2.518 178.596 176.117 -0.065 0.000 1.088 71 I CA 1.571 62.771 61.300 -0.168 0.000 1.357 71 I CB -0.445 37.382 38.000 -0.290 0.000 1.051 71 I HN 0.209 nan 8.210 nan 0.000 0.409 72 V N 0.502 120.422 119.914 0.009 0.000 2.324 72 V HA -0.336 3.808 4.120 0.040 0.000 0.250 72 V C 2.593 178.738 176.094 0.085 0.000 1.060 72 V CA 2.672 65.001 62.300 0.048 0.000 1.042 72 V CB -0.214 31.678 31.823 0.116 0.000 0.650 72 V HN 0.433 nan 8.190 nan 0.000 0.450 73 S N -0.360 115.398 115.700 0.096 0.000 2.359 73 S HA -0.213 4.280 4.470 0.040 0.000 0.224 73 S C 1.901 176.542 174.600 0.068 0.000 1.035 73 S CA 2.041 60.308 58.200 0.112 0.000 1.018 73 S CB -0.658 62.573 63.200 0.052 0.000 0.876 73 S HN 0.793 nan 8.310 nan 0.000 0.448 74 T N 2.186 116.730 114.554 -0.017 0.000 2.684 74 T HA -0.198 4.176 4.350 0.040 0.000 0.267 74 T C 1.941 176.587 174.700 -0.090 0.000 1.036 74 T CA 1.528 63.582 62.100 -0.077 0.000 1.148 74 T CB -0.423 68.334 68.868 -0.185 0.000 0.863 74 T HN 0.389 nan 8.240 nan 0.000 0.436 75 Q N -0.233 119.498 119.800 -0.116 0.000 2.096 75 Q HA -0.165 4.199 4.340 0.040 0.000 0.204 75 Q C 2.281 178.354 176.000 0.121 0.000 0.982 75 Q CA 1.316 57.102 55.803 -0.029 0.000 0.850 75 Q CB -0.145 28.625 28.738 0.054 0.000 0.901 75 Q HN 0.585 nan 8.270 nan 0.000 0.422 76 H N -1.807 117.333 119.070 0.117 0.000 2.518 76 H HA -0.133 4.446 4.556 0.039 0.000 0.289 76 H C 2.148 177.545 175.328 0.115 0.000 1.051 76 H CA 1.558 57.675 56.048 0.113 0.000 1.280 76 H CB -0.220 29.558 29.762 0.028 0.000 1.380 76 H HN 0.632 nan 8.280 nan 0.000 0.566 77 H N -0.404 118.787 119.070 0.202 0.000 2.423 77 H HA -0.035 4.545 4.556 0.040 0.000 0.297 77 H C 0.823 176.162 175.328 0.019 0.000 1.075 77 H CA 1.472 57.565 56.048 0.075 0.000 1.342 77 H CB -0.580 29.195 29.762 0.023 0.000 1.395 77 H HN 0.454 nan 8.280 nan 0.000 0.530 78 H N -0.029 119.145 119.070 0.174 0.000 2.502 78 H HA 0.144 4.724 4.556 0.039 0.000 0.268 78 H C 1.409 176.885 175.328 0.247 0.000 1.177 78 H CA 0.105 56.285 56.048 0.221 0.000 0.961 78 H CB -0.397 29.581 29.762 0.360 0.000 1.737 78 H HN 0.877 nan 8.280 nan 0.000 0.569 79 H N -0.107 119.088 119.070 0.208 0.000 2.557 79 H HA -0.100 4.480 4.556 0.040 0.000 0.287 79 H C 0.127 175.522 175.328 0.111 0.000 1.043 79 H CA 1.379 57.526 56.048 0.165 0.000 1.226 79 H CB -0.196 29.678 29.762 0.186 0.000 1.361 79 H HN 0.541 nan 8.280 nan 0.000 0.592 80 D N 0.453 120.612 120.400 -0.402 0.000 2.348 80 D HA 0.028 4.692 4.640 0.040 0.000 0.211 80 D C 1.853 178.065 176.300 -0.146 0.000 0.998 80 D CA 0.140 53.925 54.000 -0.359 0.000 0.873 80 D CB -0.172 40.425 40.800 -0.337 0.000 0.925 80 D HN 0.400 nan 8.370 nan 0.000 0.524 81 L N -0.468 120.730 121.223 -0.043 0.000 2.664 81 L HA 0.215 4.579 4.340 0.040 0.000 0.233 81 L C 0.780 177.543 176.870 -0.178 0.000 1.113 81 L CA -0.204 54.575 54.840 -0.102 0.000 0.896 81 L CB 0.500 42.527 42.059 -0.053 0.000 1.163 81 L HN -0.051 nan 8.230 nan 0.000 0.497 82 S N -0.660 115.000 115.700 -0.067 0.000 2.480 82 S HA 0.363 4.856 4.470 0.040 0.000 0.286 82 S C 0.772 175.351 174.600 -0.035 0.000 1.180 82 S CA -0.606 57.560 58.200 -0.057 0.000 1.075 82 S CB 1.863 65.109 63.200 0.077 0.000 0.996 82 S HN -0.030 nan 8.310 nan 0.000 0.487 83 V N 4.217 124.110 119.914 -0.034 0.000 2.398 83 V HA 0.501 4.645 4.120 0.040 0.000 0.236 83 V C 1.060 177.171 176.094 0.029 0.000 1.054 83 V CA 1.318 63.620 62.300 0.004 0.000 1.060 83 V CB -0.582 31.268 31.823 0.044 0.000 0.707 83 V HN 0.983 nan 8.190 nan 0.000 0.480 84 A N -1.314 121.525 122.820 0.031 0.000 2.588 84 A HA 0.749 5.093 4.320 0.040 0.000 0.290 84 A C -0.842 176.765 177.584 0.038 0.000 1.136 84 A CA -0.257 51.803 52.037 0.037 0.000 0.681 84 A CB 1.839 20.861 19.000 0.036 0.000 1.282 84 A HN 0.116 nan 8.150 nan 0.000 0.421 85 T N 1.233 115.815 114.554 0.046 0.000 3.186 85 T HA 0.412 4.786 4.350 0.040 0.000 0.320 85 T C -1.108 173.627 174.700 0.059 0.000 0.955 85 T CA -0.234 61.900 62.100 0.057 0.000 1.030 85 T CB 0.617 69.545 68.868 0.100 0.000 1.013 85 T HN 0.729 nan 8.240 nan 0.000 0.454 86 L N 3.848 125.088 121.223 0.029 0.000 2.417 86 L HA 0.576 4.940 4.340 0.040 0.000 0.268 86 L C -0.246 176.659 176.870 0.057 0.000 1.158 86 L CA 0.167 55.022 54.840 0.024 0.000 0.819 86 L CB 0.347 42.399 42.059 -0.012 0.000 1.112 86 L HN 0.785 nan 8.230 nan 0.000 0.458 87 H N 2.801 121.821 119.070 -0.083 0.000 2.856 87 H HA 0.688 5.267 4.556 0.038 0.000 0.355 87 H C -1.656 173.535 175.328 -0.229 0.000 1.079 87 H CA -0.877 55.102 56.048 -0.114 0.000 1.240 87 H CB 1.573 31.292 29.762 -0.071 0.000 1.701 87 H HN 0.474 nan 8.280 nan 0.000 0.527 88 V N 4.027 123.856 119.914 -0.142 0.000 2.815 88 V HA 0.234 4.378 4.120 0.040 0.000 0.314 88 V C -0.462 175.546 176.094 -0.144 0.000 1.064 88 V CA -0.898 61.317 62.300 -0.142 0.000 0.952 88 V CB 1.867 33.627 31.823 -0.105 0.000 1.020 88 V HN 0.823 nan 8.190 nan 0.000 0.439 89 H N 3.700 122.796 119.070 0.044 0.000 2.572 89 H HA 0.385 4.973 4.556 0.053 0.000 0.248 89 H C 0.799 176.106 175.328 -0.035 0.000 1.397 89 H CA -0.630 55.417 56.048 -0.001 0.000 1.319 89 H CB 0.698 30.447 29.762 -0.022 0.000 1.452 89 H HN 0.505 nan 8.280 nan 0.000 0.535 90 I N 1.467 122.075 120.570 0.062 0.000 2.113 90 I HA -0.364 3.830 4.170 0.040 0.000 0.242 90 I C 0.794 176.932 176.117 0.035 0.000 1.057 90 I CA 1.631 62.946 61.300 0.025 0.000 1.314 90 I CB -0.202 37.801 38.000 0.004 0.000 1.022 90 I HN 0.536 nan 8.210 nan 0.000 0.408 91 N N -3.871 114.857 118.700 0.048 0.000 3.039 91 N HA 0.161 4.925 4.740 0.040 0.000 0.257 91 N C 0.544 176.096 175.510 0.071 0.000 1.497 91 N CA -0.704 52.378 53.050 0.054 0.000 0.861 91 N CB 0.253 38.786 38.487 0.075 0.000 1.479 91 N HN -0.077 nan 8.380 nan 0.000 0.547 92 H N -0.362 118.730 119.070 0.037 0.000 2.450 92 H HA -0.173 4.391 4.556 0.013 0.000 0.291 92 H C -0.294 175.160 175.328 0.211 0.000 1.128 92 H CA 2.590 58.676 56.048 0.063 0.000 1.203 92 H CB 0.087 29.882 29.762 0.055 0.000 1.356 92 H HN 0.768 nan 8.280 nan 0.000 0.503 93 D N -1.629 118.964 120.400 0.322 0.000 2.516 93 D HA 0.044 4.708 4.640 0.040 0.000 0.241 93 D C -0.295 176.157 176.300 0.254 0.000 1.246 93 D CA -0.202 54.007 54.000 0.348 0.000 0.808 93 D CB 0.406 41.255 40.800 0.082 0.000 1.147 93 D HN 0.042 nan 8.370 nan 0.000 0.527 94 D N 0.828 121.316 120.400 0.148 0.000 2.168 94 D HA 0.330 4.994 4.640 0.040 0.000 0.246 94 D C -0.655 175.630 176.300 -0.024 0.000 1.050 94 D CA -0.091 53.935 54.000 0.043 0.000 0.857 94 D CB 2.389 43.209 40.800 0.034 0.000 1.169 94 D HN 0.040 nan 8.370 nan 0.000 0.453 95 C N 2.292 121.463 119.300 -0.215 0.000 2.408 95 C HA 0.483 4.967 4.460 0.040 0.000 0.321 95 C C -0.583 174.212 174.990 -0.324 0.000 1.245 95 C CA -0.749 58.038 59.018 -0.385 0.000 1.523 95 C CB 0.986 28.212 27.740 -0.856 0.000 2.178 95 C HN 0.461 nan 8.230 nan 0.000 0.488 96 L N 3.896 124.924 121.223 -0.325 0.000 2.294 96 L HA 0.599 4.963 4.340 0.040 0.000 0.283 96 L C -0.290 176.388 176.870 -0.319 0.000 1.015 96 L CA 0.387 55.099 54.840 -0.213 0.000 0.831 96 L CB 0.521 42.490 42.059 -0.150 0.000 1.217 96 L HN 0.723 nan 8.230 nan 0.000 0.420 97 E N 4.919 124.942 120.200 -0.294 0.000 2.212 97 E HA 0.613 4.987 4.350 0.040 0.000 0.268 97 E C -1.259 175.027 176.600 -0.524 0.000 0.902 97 E CA -0.665 55.527 56.400 -0.346 0.000 0.779 97 E CB 2.117 31.763 29.700 -0.090 0.000 1.172 97 E HN 0.597 nan 8.360 nan 0.000 0.409 98 I N 1.902 122.304 120.570 -0.280 0.000 2.466 98 I HA 0.503 4.697 4.170 0.040 0.000 0.289 98 I C -0.706 175.348 176.117 -0.105 0.000 1.026 98 I CA -0.869 60.304 61.300 -0.212 0.000 1.078 98 I CB 1.960 39.889 38.000 -0.118 0.000 1.249 98 I HN 0.425 nan 8.210 nan 0.000 0.429 99 A N 6.504 129.284 122.820 -0.066 0.000 2.285 99 A HA 0.697 5.041 4.320 0.040 0.000 0.310 99 A C -0.528 177.044 177.584 -0.020 0.000 1.266 99 A CA -0.531 51.511 52.037 0.009 0.000 0.832 99 A CB 0.980 20.048 19.000 0.113 0.000 1.163 99 A HN 0.455 nan 8.150 nan 0.000 0.499 100 V N 4.002 123.911 119.914 -0.008 0.000 2.488 100 V HA 0.371 4.515 4.120 0.040 0.000 0.277 100 V C 0.096 176.164 176.094 -0.044 0.000 1.046 100 V CA 0.086 62.393 62.300 0.011 0.000 0.986 100 V CB 0.280 32.138 31.823 0.058 0.000 0.989 100 V HN 0.713 nan 8.190 nan 0.000 0.475 101 L N 4.352 125.526 121.223 -0.082 0.000 2.341 101 L HA 0.759 5.123 4.340 0.040 0.000 0.267 101 L C -0.354 176.371 176.870 -0.241 0.000 1.009 101 L CA -0.810 53.900 54.840 -0.217 0.000 0.819 101 L CB 2.110 43.938 42.059 -0.386 0.000 1.323 101 L HN 0.580 nan 8.230 nan 0.000 0.425 102 K N 0.556 120.739 120.400 -0.362 0.000 2.501 102 K HA 0.771 5.115 4.320 0.040 0.000 0.252 102 K C -0.615 175.765 176.600 -0.366 0.000 0.934 102 K CA -0.017 55.924 56.287 -0.575 0.000 0.797 102 K CB 2.518 34.469 32.500 -0.914 0.000 1.270 102 K HN 0.848 nan 8.250 nan 0.000 0.431 103 G N 2.439 111.054 108.800 -0.309 0.000 2.384 103 G HA2 -0.058 3.926 3.960 0.040 0.000 0.150 103 G HA3 -0.058 3.926 3.960 0.040 0.000 0.150 103 G C -1.535 173.296 174.900 -0.115 0.000 1.269 103 G CA -0.346 44.645 45.100 -0.182 0.000 1.094 103 G HN 0.629 nan 8.290 nan 0.000 0.467 107 D N 1.338 121.786 120.400 0.080 0.000 2.172 107 D HA -0.110 4.554 4.640 0.040 0.000 0.196 107 D C 2.589 178.954 176.300 0.109 0.000 0.999 107 D CA 1.591 55.648 54.000 0.096 0.000 0.856 107 D CB -0.235 40.601 40.800 0.060 0.000 0.934 107 D HN 0.270 nan 8.370 nan 0.000 0.453 108 V N 0.359 120.295 119.914 0.036 0.000 2.223 108 V HA -0.307 3.837 4.120 0.040 0.000 0.244 108 V C 2.475 178.608 176.094 0.066 0.000 1.045 108 V CA 1.850 64.138 62.300 -0.020 0.000 1.000 108 V CB -0.772 31.002 31.823 -0.081 0.000 0.635 108 V HN 0.185 nan 8.190 nan 0.000 0.445 109 Q N -0.989 118.845 119.800 0.057 0.000 2.096 109 Q HA -0.302 4.062 4.340 0.040 0.000 0.208 109 Q C 2.337 178.404 176.000 0.112 0.000 0.993 109 Q CA 2.257 58.095 55.803 0.059 0.000 0.862 109 Q CB -0.395 28.362 28.738 0.032 0.000 0.915 109 Q HN 0.718 nan 8.270 nan 0.000 0.416 110 H N 0.137 119.228 119.070 0.035 0.000 2.355 110 H HA -0.223 4.356 4.556 0.039 0.000 0.293 110 H C 1.895 177.235 175.328 0.019 0.000 1.060 110 H CA 2.120 58.187 56.048 0.031 0.000 1.167 110 H CB -0.852 28.944 29.762 0.057 0.000 1.376 110 H HN 0.284 nan 8.280 nan 0.000 0.549 111 F N 1.196 121.156 119.950 0.016 0.000 2.053 111 F HA -0.387 4.164 4.527 0.039 0.000 0.295 111 F C 2.729 178.460 175.800 -0.116 0.000 1.102 111 F CA 2.835 60.670 58.000 -0.276 0.000 1.225 111 F CB -1.242 37.543 39.000 -0.358 0.000 0.961 111 F HN 0.325 nan 8.300 nan 0.000 0.495 112 A N 0.339 123.442 122.820 0.472 0.000 1.859 112 A HA -0.319 4.025 4.320 0.040 0.000 0.218 112 A C 2.032 179.680 177.584 0.106 0.000 1.209 112 A CA 2.388 54.609 52.037 0.307 0.000 0.639 112 A CB -1.454 17.637 19.000 0.152 0.000 0.835 112 A HN 0.572 nan 8.150 nan 0.000 0.450 113 D N 0.388 120.816 120.400 0.048 0.000 2.160 113 D HA -0.191 4.473 4.640 0.040 0.000 0.189 113 D C 1.523 177.787 176.300 -0.060 0.000 1.003 113 D CA 1.674 55.659 54.000 -0.025 0.000 0.846 113 D CB -0.726 40.031 40.800 -0.071 0.000 0.949 113 D HN 0.500 nan 8.370 nan 0.000 0.446 114 D N 0.093 120.452 120.400 -0.069 0.000 2.133 114 D HA -0.127 4.537 4.640 0.040 0.000 0.192 114 D C 2.258 178.456 176.300 -0.171 0.000 1.001 114 D CA 0.812 54.746 54.000 -0.110 0.000 0.844 114 D CB -0.315 40.407 40.800 -0.130 0.000 0.944 114 D HN 0.145 nan 8.370 nan 0.000 0.447 115 V N 1.255 121.040 119.914 -0.215 0.000 2.548 115 V HA -0.147 3.997 4.120 0.040 0.000 0.249 115 V C 2.455 178.398 176.094 -0.252 0.000 1.055 115 V CA 0.804 62.946 62.300 -0.262 0.000 1.065 115 V CB -0.332 31.361 31.823 -0.216 0.000 0.681 115 V HN 0.187 nan 8.190 nan 0.000 0.462 116 I N 0.529 121.016 120.570 -0.138 0.000 2.493 116 I HA -0.126 4.068 4.170 0.040 0.000 0.254 116 I C 2.542 178.593 176.117 -0.110 0.000 1.160 116 I CA 1.023 62.258 61.300 -0.107 0.000 1.445 116 I CB -0.691 37.289 38.000 -0.033 0.000 1.086 116 I HN 0.264 nan 8.210 nan 0.000 0.433 117 A N 0.974 123.729 122.820 -0.108 0.000 1.823 117 A HA -0.175 4.169 4.320 0.040 0.000 0.214 117 A C 1.927 179.451 177.584 -0.101 0.000 1.227 117 A CA 1.652 53.635 52.037 -0.090 0.000 0.616 117 A CB -1.376 17.575 19.000 -0.081 0.000 0.874 117 A HN 0.446 nan 8.150 nan 0.000 0.455 118 Q N -0.568 119.162 119.800 -0.117 0.000 2.334 118 Q HA 0.213 4.577 4.340 0.040 0.000 0.327 118 Q C 0.584 176.526 176.000 -0.097 0.000 1.142 118 Q CA 1.861 57.595 55.803 -0.115 0.000 1.099 118 Q CB -2.677 25.964 28.738 -0.162 0.000 1.252 118 Q HN 1.968 nan 8.270 nan 0.000 0.301 119 R N 0.224 120.686 120.500 -0.062 0.000 3.058 119 R HA 0.299 4.663 4.340 0.040 0.000 0.231 119 R C 1.838 178.124 176.300 -0.024 0.000 0.791 119 R CA 1.350 57.426 56.100 -0.039 0.000 1.034 119 R CB -1.191 29.094 30.300 -0.026 0.000 0.950 119 R HN 2.553 nan 8.270 nan 0.000 0.386 120 G N -0.094 108.702 108.800 -0.007 0.000 2.205 120 G HA2 -0.065 3.919 3.960 0.040 0.000 0.180 120 G HA3 -0.065 3.919 3.960 0.040 0.000 0.180 120 G C 0.028 174.969 174.900 0.070 0.000 1.004 120 G CA -0.040 45.082 45.100 0.036 0.000 0.670 120 G HN 1.525 nan 8.290 nan 0.000 0.496 121 V N 2.426 122.346 119.914 0.010 0.000 2.304 121 V HA 0.544 4.688 4.120 0.040 0.000 0.262 121 V C 0.830 176.954 176.094 0.049 0.000 1.061 121 V CA -0.393 61.917 62.300 0.017 0.000 0.872 121 V CB 0.458 32.188 31.823 -0.154 0.000 1.077 121 V HN 0.391 nan 8.190 nan 0.000 0.480 122 R N 2.219 122.785 120.500 0.110 0.000 2.553 122 R HA 0.550 4.914 4.340 0.040 0.000 0.263 122 R C 1.001 177.385 176.300 0.141 0.000 1.066 122 R CA -0.697 55.420 56.100 0.030 0.000 1.135 122 R CB 0.192 30.469 30.300 -0.038 0.000 1.148 122 R HN 0.690 nan 8.270 nan 0.000 0.558 123 H N -1.520 117.614 119.070 0.107 0.000 3.284 123 H HA -0.168 4.411 4.556 0.039 0.000 0.257 123 H C 0.359 175.787 175.328 0.167 0.000 1.091 123 H CA 0.993 57.112 56.048 0.118 0.000 1.190 123 H CB -1.626 28.197 29.762 0.101 0.000 1.268 123 H HN 0.873 nan 8.280 nan 0.000 0.322 124 G N 1.278 110.233 108.800 0.258 0.000 2.109 124 G HA2 0.101 4.085 3.960 0.040 0.000 0.249 124 G HA3 0.101 4.085 3.960 0.040 0.000 0.249 124 G C 0.024 175.080 174.900 0.260 0.000 1.126 124 G CA 0.647 45.915 45.100 0.280 0.000 0.923 124 G HN 0.588 nan 8.290 nan 0.000 0.439 125 H N 2.391 121.564 119.070 0.171 0.000 2.930 125 H HA 0.601 5.181 4.556 0.039 0.000 0.371 125 H C -1.615 173.775 175.328 0.103 0.000 1.169 125 H CA -0.914 55.203 56.048 0.114 0.000 1.157 125 H CB 2.131 31.947 29.762 0.090 0.000 1.789 125 H HN 0.527 nan 8.280 nan 0.000 0.547 126 L N 3.598 124.403 121.223 -0.697 0.000 2.436 126 L HA 0.407 4.771 4.340 0.040 0.000 0.268 126 L C -1.592 175.059 176.870 -0.365 0.000 0.974 126 L CA -0.673 53.988 54.840 -0.297 0.000 0.826 126 L CB 2.100 44.084 42.059 -0.125 0.000 1.291 126 L HN 0.517 nan 8.230 nan 0.000 0.406 127 Q N 3.605 123.414 119.800 0.014 0.000 2.331 127 Q HA 0.516 4.880 4.340 0.040 0.000 0.267 127 Q C -1.488 174.543 176.000 0.051 0.000 1.006 127 Q CA -0.232 55.637 55.803 0.110 0.000 0.818 127 Q CB 1.722 30.597 28.738 0.228 0.000 1.276 127 Q HN 0.814 nan 8.270 nan 0.000 0.450 128 C N 4.002 123.324 119.300 0.036 0.000 2.370 128 C HA 0.591 5.074 4.460 0.040 0.000 0.354 128 C C -0.080 174.941 174.990 0.051 0.000 1.218 128 C CA -0.731 58.309 59.018 0.035 0.000 2.154 128 C CB 0.023 27.774 27.740 0.019 0.000 2.391 128 C HN 0.782 nan 8.230 nan 0.000 0.540 129 L N 4.168 125.433 121.223 0.070 0.000 2.594 129 L HA 0.265 4.629 4.340 0.040 0.000 0.245 129 L C -1.957 174.967 176.870 0.090 0.000 1.460 129 L CA -1.113 53.769 54.840 0.069 0.000 0.865 129 L CB 0.327 42.422 42.059 0.060 0.000 1.131 129 L HN 0.539 nan 8.230 nan 0.000 0.506 130 P HA 0.007 nan 4.420 nan 0.000 0.270 130 P C 0.022 177.365 177.300 0.071 0.000 1.216 130 P CA 0.261 63.398 63.100 0.063 0.000 0.788 130 P CB 0.721 32.444 31.700 0.039 0.000 0.883 131 K N 0.000 120.443 120.400 0.071 0.000 2.780 131 K HA 0.000 4.344 4.320 0.040 0.000 0.191 131 K CA 0.000 56.328 56.287 0.068 0.000 0.838 131 K CB 0.000 32.545 32.500 0.074 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543